ID: ALA3593390

Max Phase: Preclinical

Molecular Formula: C129H199N37O52S4

Molecular Weight: 3228.49

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2

Standard InChI:  InChI=1S/C129H199N37O52S4/c1-54(2)37-73-125(214)164-34-18-25-82(164)118(207)149-72(44-94(187)188)112(201)146-69(40-85(132)173)110(199)155-78(114(203)148-70(42-92(183)184)108(197)140-58(8)101(190)152-76(48-168)113(202)142-64(24-17-33-136-129(134)135)103(192)137-46-88(176)159-97(59(9)170)122(211)151-74(41-86(133)174)126(215)166-36-20-27-84(166)128(217)218)50-219-220-51-79(157-119(208)83-26-19-35-165(83)127(216)77(49-169)154-121(210)95(55(3)4)160-102(191)63(131)39-91(181)182)115(204)145-68(38-62-21-13-12-14-22-62)109(198)156-81-53-222-221-52-80(116(205)150-73)158-124(213)99(61(11)172)162-106(195)65(23-15-16-32-130)141-100(189)57(7)139-87(175)45-138-104(193)75(47-167)153-123(212)98(60(10)171)163-107(196)67(29-31-90(179)180)143-111(200)71(43-93(185)186)147-105(194)66(28-30-89(177)178)144-120(209)96(56(5)6)161-117(81)206/h12-14,21-22,54-61,63-84,95-99,167-172H,15-20,23-53,130-131H2,1-11H3,(H2,132,173)(H2,133,174)(H,137,192)(H,138,193)(H,139,175)(H,140,197)(H,141,189)(H,142,202)(H,143,200)(H,144,209)(H,145,204)(H,146,201)(H,147,194)(H,148,203)(H,149,207)(H,150,205)(H,151,211)(H,152,190)(H,153,212)(H,154,210)(H,155,199)(H,156,198)(H,157,208)(H,158,213)(H,159,176)(H,160,191)(H,161,206)(H,162,195)(H,163,196)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,217,218)(H4,134,135,136)/t57-,58-,59+,60+,61+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,95-,96-,97-,98-,99-/m0/s1

Standard InChI Key:  PDDKBMFKPLXULO-GACPBKFDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3228.49

Molecular Weight (Monoisotopic): 3226.2948

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Carstens BB, Rosengren KJ, Gunasekera S, Schempp S, Bohlin L, Dahlström M, Clark RJ, Göransson U..  (2015)  Isolation, Characterization, and Synthesis of the Barrettides: Disulfide-Containing Peptides from the Marine Sponge Geodia barretti.,  78  (8): [PMID:26222779] [10.1021/acs.jnatprod.5b00210]

Source

Source(1):

• Scientific Literature